Crystal structure of human CD38 in complex with hydrolysed compound JMS713

Summary for 4TMF

DescriptorADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-ribofuranose (3 entities in total)
Functional Keywordscd38, adp-ribosyl cyclase, cyclic adp-ribose, x-crystallography, calcium signaling, inhibitory compound, jms713, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationMembrane; Single-pass type II membrane protein P28907
Total number of polymer chains2
Total molecular weight60656.09
Zhang, H.,Swarbrick, J.,Potter, B.,Hao, Q. (deposition date: 2014-06-01, release date: 2015-05-13, Last modification date: 2017-09-27)
Primary citation
Swarbrick, J.M.,Graeff, R.,Zhang, H.,Thomas, M.P.,Hao, Q.,Potter, B.V.
Cyclic adenosine 5'-diphosphate ribose analogs without a "southern" ribose inhibit ADP-ribosyl cyclase-hydrolase CD38.
J.Med.Chem., 57:8517-8529, 2014
PubMed: 25226087 (PDB entries with the same primary citation)
DOI: 10.1021/jm501037u
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.22940.2%5.3%6.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution